CID 448327

3-[(3-sec-butyl-4-hydroxybenzoyl)amino]azepan-4-yl 4-(2-hydroxy-5-methoxybenzoyl)benzoate

Structural Information

Molecular Formula
C32H36N2O7
SMILES
CC[C@H](C)C1=C(C=CC(=C1)C(=O)N[C@@H]2CNCCC[C@H]2OC(=O)C3=CC=C(C=C3)C(=O)C4=C(C=CC(=C4)OC)O)O
InChI
InChI=1S/C32H36N2O7/c1-4-19(2)24-16-22(11-13-27(24)35)31(38)34-26-18-33-15-5-6-29(26)41-32(39)21-9-7-20(8-10-21)30(37)25-17-23(40-3)12-14-28(25)36/h7-14,16-17,19,26,29,33,35-36H,4-6,15,18H2,1-3H3,(H,34,38)/t19-,26+,29+/m0/s1
InChIKey
XVLMXAUKCDSMMW-YXLARRHKSA-N
Compound name
[(3R,4R)-3-[[3-[(2S)-butan-2-yl]-4-hydroxybenzoyl]amino]azepan-4-yl] 4-(2-hydroxy-5-methoxybenzoyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.25226 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.25954 234.4
[M+Na]+ 583.24148 232.9
[M-H]- 559.24498 241.6
[M+NH4]+ 578.28608 233.6
[M+K]+ 599.21542 236.5
[M+H-H2O]+ 543.24952 223.9
[M+HCOO]- 605.25046 243.7
[M+CH3COO]- 619.26611 250.1
[M+Na-2H]- 581.22693 226.9
[M]+ 560.25171 229.3
[M]- 560.25281 229.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.